methyl 2-ethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate

C11H16N2O3S — CID 106382387

IUPACmethyl 2-ethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate
SMILESCCC(=CCNCc1csc(=O)[nH]1)C(=O)OC
InChIInChI=1S/C11H16N2O3S/c1-3-8(10(14)16-2)4-5-12-6-9-7-17-11(15)13-9/h4,7,12H,3,5-6H2,1-2H3,(H,13,15)
InChIKeyHHAGHQCPXCPGFW-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.04
Rot. Bonds6

About methyl 2-ethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate

methyl 2-ethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate (PubChem CID 106382387) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is methyl 2-ethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate
PubChem CID106382387
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Namemethyl 2-ethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate
SMILESCCC(=CCNCc1csc(=O)[nH]1)C(=O)OC
InChIInChI=1S/C11H16N2O3S/c1-3-8(10(14)16-2)4-5-12-6-9-7-17-11(15)13-9/h4,7,12H,3,5-6H2,1-2H3,(H,13,15)
InChIKeyHHAGHQCPXCPGFW-UHFFFAOYSA-N
XLogP1.04
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate (CID 106382387) is methyl 2-ethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate is CCC(=CCNCc1csc(=O)[nH]1)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate?
The InChIKey is HHAGHQCPXCPGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-3-8(10(14)16-2)4-5-12-6-9-7-17-11(15)13-9/h4,7,12H,3,5-6H2,1-2H3,(H,13,15).
What are the key properties of methyl 2-ethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate?
methyl 2-ethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate has a molecular weight of 256.33 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoate is sourced from PubChem (CID 106382387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).